CID 5326637

1,8-di-hydroxy-4-nitro-xanthen-9-one

Structural Information

Molecular Formula
C13H7NO6
SMILES
C1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChIKey
ZOHCDJRFYXKEQW-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4-nitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

273.02734 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.03462 151.0
[M+Na]+ 296.01656 161.7
[M-H]- 272.02006 156.2
[M+NH4]+ 291.06116 166.1
[M+K]+ 311.99050 155.1
[M+H-H2O]+ 256.02460 148.7
[M+HCOO]- 318.02554 172.9
[M+CH3COO]- 332.04119 188.7
[M+Na-2H]- 294.00201 162.4
[M]+ 273.02679 154.0
[M]- 273.02789 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe